Summary

IMPPAT Phytochemical identifier: IMPHY009098

Phytochemical name: Withametelin C

Synonymous chemical names:
withametelin c

External chemical identifiers:
CID:101630645, ZINC:ZINC000238730836

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Chemical structure information

SMILES:
OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)CCC2)O)O)[C@H]1CC(=C(C(=O)O1)C)C

InChI:
InChI=1S/C28H42O6/c1-15-12-22(34-25(32)16(15)2)18(14-29)20-8-7-19-17-13-24(31)28(33)10-5-6-23(30)27(28,4)21(17)9-11-26(19,20)3/h17-22,24,29,31,33H,5-14H2,1-4H3/t17-,18-,19-,20+,21-,22+,24+,26-,27-,28-/m0/s1

InChIKey:
WJIFGCPZQNCQCO-MCMIQRFLSA-N

DeepSMILES:
OC[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H][C@@][C@]6C)C=O)CCC6)))))O))O))))))))))))[C@H]CC=CC=O)O6))C))C

Functional groups:
CC(C)=O, CC1=C(C)C(=O)OCC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CCCC(=O)C32)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.074

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Chemical structure download